PC-Compounds ::= { { id { id cid 646510 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, element { o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 22, 22, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29 }, aid2 { 16, 16, 17, 18, 19, 20, 21, 21, 22, 24, 21, 23, 10, 11, 12, 16, 10, 13, 14, 30, 11, 13, 15, 31, 12, 14, 15, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 19, 45, 46, 20, 47, 48, 49, 50, 51, 52, 23, 25, 26, 27, 53, 54, 28, 55, 29, 56, 57, 58, 59, 29, 60, 61 }, order { double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { 2807, 10, -3 }, { 4539, 10, -3 }, { 62711, 10, -4 }, { 72401, 10, -4 }, { 80449, 10, -4 }, { 3673, 10, -3 }, { 45092, 10, -4 }, { 28368, 10, -4 }, { 29819, 10, -4 }, { 45092, 10, -4 }, { 28368, 10, -4 }, { 29819, 10, -4 }, { 3673, 10, -3 }, { 38876, 10, -4 }, { 2, 10, 0 }, { 3673, 10, -3 }, { 5405, 10, -3 }, { 4539, 10, -3 }, { 62711, 10, -4 }, { 5405, 10, -3 }, { 71371, 10, -4 }, { 8212, 10, -3 }, { 8712, 10, -3 }, { 64958, 10, -4 }, { 8712, 10, -3 }, { 9712, 10, -3 }, { 6702, 10, -3 }, { 9712, 10, -3 }, { 10212, 10, -3 }, { 51016, 10, -4 }, { 33444, 10, -4 }, { 28478, 10, -4 }, { 51198, 10, -4 }, { 47212, 10, -4 }, { 26247, 10, -4 }, { 22262, 10, -4 }, { 26383, 10, -4 }, { 23885, 10, -4 }, { 3303, 10, -3 }, { 4043, 10, -3 }, { 35782, 10, -4 }, { 44127, 10, -4 }, { 15188, 10, -4 }, { 18068, 10, -4 }, { 50065, 10, -4 }, { 58036, 10, -4 }, { 4327, 10, -3 }, { 39284, 10, -4 }, { 64831, 10, -4 }, { 68816, 10, -4 }, { 58036, 10, -4 }, { 50065, 10, -4 }, { 59206, 10, -4 }, { 61682, 10, -4 }, { 8402, 10, -3 }, { 10022, 10, -3 }, { 73087, 10, -4 }, { 68299, 10, -4 }, { 60954, 10, -4 }, { 10022, 10, -3 }, { 10832, 10, -3 } }, y { { -1374, 10, -4 }, { -1374, 10, -4 }, { 8626, 10, -4 }, { 23513, 10, -4 }, { 9575, 10, -4 }, { -16374, 10, -4 }, { -30858, 10, -4 }, { -30858, 10, -4 }, { -35208, 10, -4 }, { -21202, 10, -4 }, { -21202, 10, -4 }, { -24756, 10, -4 }, { -33885, 10, -4 }, { -39976, 10, -4 }, { -35685, 10, -4 }, { -6374, 10, -4 }, { -6374, 10, -4 }, { 8626, 10, -4 }, { -1374, 10, -4 }, { 13626, 10, -4 }, { 13626, 10, -4 }, { 25605, 10, -4 }, { 16945, 10, -4 }, { 30191, 10, -4 }, { 34265, 10, -4 }, { 16945, 10, -4 }, { 39976, 10, -4 }, { 34265, 10, -4 }, { 25605, 10, -4 }, { -32685, 10, -4 }, { -27297, 10, -4 }, { -41262, 10, -4 }, { -22279, 10, -4 }, { -15376, 10, -4 }, { -15376, 10, -4 }, { -22279, 10, -4 }, { -19595, 10, -4 }, { -26551, 10, -4 }, { -3886, 10, -3 }, { -3886, 10, -3 }, { -45349, 10, -4 }, { -43272, 10, -4 }, { -31776, 10, -4 }, { -41577, 10, -4 }, { -11124, 10, -4 }, { -11124, 10, -4 }, { 14452, 10, -4 }, { 7549, 10, -4 }, { -72, 10, -2 }, { -298, 10, -4 }, { 18375, 10, -4 }, { 18375, 10, -4 }, { 32504, 10, -4 }, { 24928, 10, -4 }, { 39635, 10, -4 }, { 11576, 10, -4 }, { 38698, 10, -4 }, { 46043, 10, -4 }, { 41255, 10, -4 }, { 39635, 10, -4 }, { 25605, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 22, 22, 23, 25, 26, 28 }, aid2 { 21, 22, 21, 23, 23, 25, 26, 28, 29, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 602, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 3 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371F07BA0000000000000000000000000000001600000003C60 C183000000005801F000001E00000000000F08C1960433D0B70C1000A8012572740082802D2112 A009D8213874988868B2C09991942008688602C8C8271888C08F00000000000000200000040000 000040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-adamantyl-[4-(1-ethylbenzimidazol-2-yl)piperazin-1-yl]me thanone" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-adamantyl-[4-(1-ethyl-2-benzimidazolyl)-1-piperazinyl]me thanone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-adamantyl-[4-(1-ethylbenzimidazol-2-yl)piperazin-1-yl]me thanone" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-adamantyl-[4-(1-ethylbenzimidazol-2-yl)piperazin-1-yl]me thanone" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-adamantyl-[4-(1-ethylbenzimidazol-2-yl)piperazin-1-yl]me thanone" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-adamantyl-[4-(1-ethylbenzimidazol-2-yl)piperazino]methan one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C24H32N4O/c1-2-28-21-6-4-3-5-20(21)25-23(28)27-9- 7-26(8-10-27)22(29)24-14-17-11-18(15-24)13-19(12-17)16-24/h3-6,17-19H,2,7-16H2 ,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "DMTWNXIOTXHBRW-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "392.25761166" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H32N4O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "392.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN1C2=CC=CC=C2N=C1N3CCN(CC3)C(=O)C45CC6CC(C4)CC(C6)C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN1C2=CC=CC=C2N=C1N3CCN(CC3)C(=O)C45CC6CC(C4)CC(C6)C5" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 414, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "392.25761166" } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }